2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline

C13H12Br2N2O2S — CID 104814957

IUPAC2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC(C)c2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12Br2N2O2S/c1-7-5-9(14)10(6-11(7)17(18)19)16-8(2)12-3-4-13(15)20-12/h3-6,8,16H,1-2H3
InChIKeyLUBBNSBVCVHLEK-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.66
Rot. Bonds4

About 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline

2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline (PubChem CID 104814957) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
PubChem CID104814957
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Name2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC(C)c2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12Br2N2O2S/c1-7-5-9(14)10(6-11(7)17(18)19)16-8(2)12-3-4-13(15)20-12/h3-6,8,16H,1-2H3
InChIKeyLUBBNSBVCVHLEK-UHFFFAOYSA-N
XLogP5.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.13
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
2-bromo-4-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 104815108
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
CID 106953509
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline (CID 104814957) is 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline is Cc1cc(Br)c(NC(C)c2ccc(Br)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline?
The InChIKey is LUBBNSBVCVHLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-7-5-9(14)10(6-11(7)17(18)19)16-8(2)12-3-4-13(15)20-12/h3-6,8,16H,1-2H3.
What are the key properties of 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline?
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline has a molecular weight of 420.13 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline is sourced from PubChem (CID 104814957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).